2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid

C21H25N3O12 — CID 134310238

IUPAC2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CCC(NC(=O)OCc1ccccc1)C(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C21H25N3O12/c25-15(23(8-16(26)27)9-17(28)29)7-6-14(20(34)24(10-18(30)31)11-19(32)33)22-21(35)36-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,22,35)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyWZYIMLDPPQRRJF-UHFFFAOYSA-N
MW511.44 g/mol
LogP-0.94
Rot. Bonds15

About 2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid

2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid (PubChem CID 134310238) has the molecular formula C21H25N3O12 and a molecular weight of 511.44 g/mol. Its IUPAC name is 2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid
PubChem CID134310238
Molecular FormulaC21H25N3O12
Molecular Weight511.44 g/mol
Exact Mass511.14
IUPAC Name2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CCC(NC(=O)OCc1ccccc1)C(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C21H25N3O12/c25-15(23(8-16(26)27)9-17(28)29)7-6-14(20(34)24(10-18(30)31)11-19(32)33)22-21(35)36-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,22,35)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyWZYIMLDPPQRRJF-UHFFFAOYSA-N
XLogP-0.94
TPSA228.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid
CID 166903633
2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid
CID 70865153
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid (CID 134310238) is 2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)CCC(NC(=O)OCc1ccccc1)C(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is WZYIMLDPPQRRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O12/c25-15(23(8-16(26)27)9-17(28)29)7-6-14(20(34)24(10-18(30)31)11-19(32)33)22-21(35)36-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,22,35)(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid?
2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 511.44 g/mol, XLogP of -0.94, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 134310238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).