(3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid

C8H15N3O5 — CID 175825996

IUPAC(3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid
SMILESNCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C8H15N3O5/c9-2-1-5(8(15)16)11-7(14)4(10)3-6(12)13/h4-5H,1-3,9-10H2,(H,11,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1
InChIKeyHIGOHFPGTPYAHG-WHFBIAKZSA-N
MW233.22 g/mol
LogP-2.29
Rot. Bonds7

About (3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid (PubChem CID 175825996) has the molecular formula C8H15N3O5 and a molecular weight of 233.22 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid
PubChem CID175825996
Molecular FormulaC8H15N3O5
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name(3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid
SMILESNCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C8H15N3O5/c9-2-1-5(8(15)16)11-7(14)4(10)3-6(12)13/h4-5H,1-3,9-10H2,(H,11,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1
InChIKeyHIGOHFPGTPYAHG-WHFBIAKZSA-N
XLogP-2.29
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-2.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
(3S)-3-amino-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 22823992
(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
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoic acid
CID 134825331
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18248172
(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824352
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 145454379
3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 88506770
2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid
CID 18218179
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 145454423
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18249024

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid (CID 175825996) is (3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid is NCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid?
The InChIKey is HIGOHFPGTPYAHG-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H15N3O5/c9-2-1-5(8(15)16)11-7(14)4(10)3-6(12)13/h4-5H,1-3,9-10H2,(H,11,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid has a molecular weight of 233.22 g/mol, XLogP of -2.29, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175825996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).