2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid

C10H17N5O6 — CID 87083783

IUPAC2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
SMILESNC(=O)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C10H17N5O6/c11-4(1-6(12)16)9(20)15-5(2-7(13)17)10(21)14-3-8(18)19/h4-5H,1-3,11H2,(H2,12,16)(H2,13,17)(H,14,21)(H,15,20)(H,18,19)/t4-,5-/m0/s1
InChIKeyPCKRJVZAQZWNKM-WHFBIAKZSA-N
MW303.28 g/mol
LogP-4.25
Rot. Bonds9

About 2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid

2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 87083783) has the molecular formula C10H17N5O6 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
PubChem CID87083783
Molecular FormulaC10H17N5O6
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
SMILESNC(=O)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C10H17N5O6/c11-4(1-6(12)16)9(20)15-5(2-7(13)17)10(21)14-3-8(18)19/h4-5H,1-3,11H2,(H2,12,16)(H2,13,17)(H,14,21)(H,15,20)(H,18,19)/t4-,5-/m0/s1
InChIKeyPCKRJVZAQZWNKM-WHFBIAKZSA-N
XLogP-4.25
TPSA207.70 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.28
LogP ≤ 5-4.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid (CID 87083783) is 2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid is NC(=O)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The InChIKey is PCKRJVZAQZWNKM-WHFBIAKZSA-N. The full InChI is InChI=1S/C10H17N5O6/c11-4(1-6(12)16)9(20)15-5(2-7(13)17)10(21)14-3-8(18)19/h4-5H,1-3,11H2,(H2,12,16)(H2,13,17)(H,14,21)(H,15,20)(H,18,19)/t4-,5-/m0/s1.
What are the key properties of 2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 303.28 g/mol, XLogP of -4.25, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 87083783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).