(2S)-2-amino-5-[(4S)-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]oxy-5-oxopentanoic acid

C30H33N3O12 — CID 175127684

IUPAC(2S)-2-amino-5-[(4S)-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]oxy-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(=O)CC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C30H33N3O12/c31-21(27(37)38)9-12-24(34)44-25(35)14-11-23(29(41)45-26(36)13-10-22(32)28(39)40)33-30(42)43-15-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,20-23H,9-15,31-32H2,(H,33,42)(H,37,38)(H,39,40)/t21-,22-,23-/m0/s1
InChIKeyDGRUTEMXGAGTDG-VABKMULXSA-N
MW627.60 g/mol
LogP1.20
Rot. Bonds15

About (2S)-2-amino-5-[(4S)-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]oxy-5-oxopentanoic acid

(2S)-2-amino-5-[(4S)-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]oxy-5-oxopentanoic acid (PubChem CID 175127684) has the molecular formula C30H33N3O12 and a molecular weight of 627.60 g/mol. Its IUPAC name is (2S)-2-amino-5-[(4S)-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[(4S)-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]oxy-5-oxopentanoic acid
PubChem CID175127684
Molecular FormulaC30H33N3O12
Molecular Weight627.60 g/mol
Exact Mass627.21
IUPAC Name(2S)-2-amino-5-[(4S)-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]oxy-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(=O)CC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C30H33N3O12/c31-21(27(37)38)9-12-24(34)44-25(35)14-11-23(29(41)45-26(36)13-10-22(32)28(39)40)33-30(42)43-15-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,20-23H,9-15,31-32H2,(H,33,42)(H,37,38)(H,39,40)/t21-,22-,23-/m0/s1
InChIKeyDGRUTEMXGAGTDG-VABKMULXSA-N
XLogP1.20
TPSA251.71 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.60
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-deuteriooxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 175932295
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234
(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
(2R)-2-amino-4-hydroxybutanoic acid;benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;ethane
CID 162022771
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
5-anilino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 85181857
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[(4S)-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]oxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[(4S)-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]oxy-5-oxopentanoic acid (CID 175127684) is (2S)-2-amino-5-[(4S)-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]oxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[(4S)-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]oxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[(4S)-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]oxy-5-oxopentanoic acid is N[C@@H](CCC(=O)OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(=O)CC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[(4S)-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]oxy-5-oxopentanoic acid?
The InChIKey is DGRUTEMXGAGTDG-VABKMULXSA-N. The full InChI is InChI=1S/C30H33N3O12/c31-21(27(37)38)9-12-24(34)44-25(35)14-11-23(29(41)45-26(36)13-10-22(32)28(39)40)33-30(42)43-15-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,20-23H,9-15,31-32H2,(H,33,42)(H,37,38)(H,39,40)/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-2-amino-5-[(4S)-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]oxy-5-oxopentanoic acid?
(2S)-2-amino-5-[(4S)-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]oxy-5-oxopentanoic acid has a molecular weight of 627.60 g/mol, XLogP of 1.20, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[(4S)-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 175127684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).