(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

C17H34N4O4 — CID 145458981

IUPAC(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)C(=O)O
InChIInChI=1S/C17H34N4O4/c1-5-11(4)14(17(24)25)21-15(22)12(8-6-7-9-18)20-16(23)13(19)10(2)3/h10-14H,5-9,18-19H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t11-,12-,13-,14-/m0/s1
InChIKeyQRVPEKJBBRYISE-XUXIUFHCSA-N
MW358.48 g/mol
LogP0.20
Rot. Bonds12

About (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 145458981) has the molecular formula C17H34N4O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
PubChem CID145458981
Molecular FormulaC17H34N4O4
Molecular Weight358.48 g/mol
Exact Mass358.26
IUPAC Name(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)C(=O)O
InChIInChI=1S/C17H34N4O4/c1-5-11(4)14(17(24)25)21-15(22)12(8-6-7-9-18)20-16(23)13(19)10(2)3/h10-14H,5-9,18-19H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t11-,12-,13-,14-/m0/s1
InChIKeyQRVPEKJBBRYISE-XUXIUFHCSA-N
XLogP0.20
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18748921
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 19940685
2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 22702297
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18751313
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18746522
(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 145458986
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18237247
2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18298971
2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18501231
2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid
CID 18295223
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18259262
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61174009

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (CID 145458981) is (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?
The InChIKey is QRVPEKJBBRYISE-XUXIUFHCSA-N. The full InChI is InChI=1S/C17H34N4O4/c1-5-11(4)14(17(24)25)21-15(22)12(8-6-7-9-18)20-16(23)13(19)10(2)3/h10-14H,5-9,18-19H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid has a molecular weight of 358.48 g/mol, XLogP of 0.20, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 145458981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).