(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

C30H34N4O11 — CID 175785725

IUPAC(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H34N4O11/c31-27(41)21(9-12-24(35)36)32-28(42)22(10-13-25(37)38)33-29(43)23(11-14-26(39)40)34-30(44)45-15-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,20-23H,9-15H2,(H2,31,41)(H,32,42)(H,33,43)(H,34,44)(H,35,36)(H,37,38)(H,39,40)/t21-,22-,23-/m0/s1
InChIKeyPXXARZYDGAGQRJ-VABKMULXSA-N
MW626.62 g/mol
LogP0.94
Rot. Bonds17

About (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 175785725) has the molecular formula C30H34N4O11 and a molecular weight of 626.62 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID175785725
Molecular FormulaC30H34N4O11
Molecular Weight626.62 g/mol
Exact Mass626.22
IUPAC Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H34N4O11/c31-27(41)21(9-12-24(35)36)32-28(42)22(10-13-25(37)38)33-29(43)23(11-14-26(39)40)34-30(44)45-15-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,20-23H,9-15H2,(H2,31,41)(H,32,42)(H,33,43)(H,34,44)(H,35,36)(H,37,38)(H,39,40)/t21-,22-,23-/m0/s1
InChIKeyPXXARZYDGAGQRJ-VABKMULXSA-N
XLogP0.94
TPSA251.52 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 50.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 67333230
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
CID 175837350
4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid
CID 90670491
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-phenylpropan-2-ylamino)pentanoic acid
CID 67332837
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
CID 67332081
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-sulfoethylamino)pentanoic acid
CID 164586503
5-[[2-(ethylamino)-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 165488870
(2S)-5-deuteriooxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 175932295
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(3-methylcyclopentyl)amino]-5-oxopentanoic acid
CID 165461212

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (CID 175785725) is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is PXXARZYDGAGQRJ-VABKMULXSA-N. The full InChI is InChI=1S/C30H34N4O11/c31-27(41)21(9-12-24(35)36)32-28(42)22(10-13-25(37)38)33-29(43)23(11-14-26(39)40)34-30(44)45-15-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,20-23H,9-15H2,(H2,31,41)(H,32,42)(H,33,43)(H,34,44)(H,35,36)(H,37,38)(H,39,40)/t21-,22-,23-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 626.62 g/mol, XLogP of 0.94, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175785725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).