2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid

C27H32N4O7 — CID 170431804

IUPAC2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C27H32N4O7/c1-15(2)24(26(36)30-16(3)25(35)29-12-22(32)28-13-23(33)34)31-27(37)38-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,15-16,21,24H,12-14H2,1-3H3,(H,28,32)(H,29,35)(H,30,36)(H,31,37)(H,33,34)/t16-,24-/m0/s1
InChIKeyPYNMHLORNWMVDM-FYSMJZIKSA-N
MW524.57 g/mol
LogP1.37
Rot. Bonds11

About 2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid (PubChem CID 170431804) has the molecular formula C27H32N4O7 and a molecular weight of 524.57 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
PubChem CID170431804
Molecular FormulaC27H32N4O7
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC Name2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C27H32N4O7/c1-15(2)24(26(36)30-16(3)25(35)29-12-22(32)28-13-23(33)34)31-27(37)38-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,15-16,21,24H,12-14H2,1-3H3,(H,28,32)(H,29,35)(H,30,36)(H,31,37)(H,33,34)/t16-,24-/m0/s1
InChIKeyPYNMHLORNWMVDM-FYSMJZIKSA-N
XLogP1.37
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 122403258
3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 22078199
[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate
CID 170745511
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 161160641
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 175835726
4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
CID 164586449
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 165482688

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid (CID 170431804) is 2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is PYNMHLORNWMVDM-FYSMJZIKSA-N. The full InChI is InChI=1S/C27H32N4O7/c1-15(2)24(26(36)30-16(3)25(35)29-12-22(32)28-13-23(33)34)31-27(37)38-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,15-16,21,24H,12-14H2,1-3H3,(H,28,32)(H,29,35)(H,30,36)(H,31,37)(H,33,34)/t16-,24-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 524.57 g/mol, XLogP of 1.37, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 170431804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).