(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid

C8H12N2O7 — CID 87433801

IUPAC(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
SMILESNC(CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O7/c9-3(1-5(11)12)7(15)10-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H,10,15)(H,11,12)(H,13,14)(H,16,17)/t3?,4-/m0/s1
InChIKeyFRYULLIZUDQONW-BKLSDQPFSA-N
MW248.19 g/mol
LogP-2.17
Rot. Bonds7

About (2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid

(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid (PubChem CID 87433801) has the molecular formula C8H12N2O7 and a molecular weight of 248.19 g/mol. Its IUPAC name is (2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
PubChem CID87433801
Molecular FormulaC8H12N2O7
Molecular Weight248.19 g/mol
Exact Mass248.06
IUPAC Name(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
SMILESNC(CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O7/c9-3(1-5(11)12)7(15)10-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H,10,15)(H,11,12)(H,13,14)(H,16,17)/t3?,4-/m0/s1
InChIKeyFRYULLIZUDQONW-BKLSDQPFSA-N
XLogP-2.17
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-2.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175785788
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18248164
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 25002196
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 52950605
(3S)-3-amino-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 22823992
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943
4-amino-2-[[3-carboxy-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 22653337
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18253212
(3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid
CID 175825996
3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 88506770
2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18247825
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 145454690

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid (CID 87433801) is (2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid is NC(CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid?
The InChIKey is FRYULLIZUDQONW-BKLSDQPFSA-N. The full InChI is InChI=1S/C8H12N2O7/c9-3(1-5(11)12)7(15)10-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H,10,15)(H,11,12)(H,13,14)(H,16,17)/t3?,4-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid?
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid has a molecular weight of 248.19 g/mol, XLogP of -2.17, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid is sourced from PubChem (CID 87433801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).