(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid

C16H27N3O6 — CID 67061894

IUPAC(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid
SMILESCCCCC(C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)O)C(=O)O
InChIInChI=1S/C16H27N3O6/c1-2-3-5-10(15(22)23)8-11(16(24)25)18-14(21)12-6-4-7-19(12)13(20)9-17/h10-12H,2-9,17H2,1H3,(H,18,21)(H,22,23)(H,24,25)/t10?,11-,12-/m0/s1
InChIKeyIKZWTHQHRZZHHR-RAMGSTBQSA-N
MW357.41 g/mol
LogP-0.21
Rot. Bonds10

About (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid

(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid (PubChem CID 67061894) has the molecular formula C16H27N3O6 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid
PubChem CID67061894
Molecular FormulaC16H27N3O6
Molecular Weight357.41 g/mol
Exact Mass357.19
IUPAC Name(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid
SMILESCCCCC(C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)O)C(=O)O
InChIInChI=1S/C16H27N3O6/c1-2-3-5-10(15(22)23)8-11(16(24)25)18-14(21)12-6-4-7-19(12)13(20)9-17/h10-12H,2-9,17H2,1H3,(H,18,21)(H,22,23)(H,24,25)/t10?,11-,12-/m0/s1
InChIKeyIKZWTHQHRZZHHR-RAMGSTBQSA-N
XLogP-0.21
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 139607955
2-[[1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18490528
2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18221121
2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18490469
2-[[1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18487785
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18490553
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18490439
6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18490315
(2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 142945754
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 100925063
2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18490463
(2R)-2-[[(2S)-1-butanoylpiperidine-2-carbonyl]amino]pentanoic acid
CID 97338754

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid (CID 67061894) is (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid is CCCCC(C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid?
The InChIKey is IKZWTHQHRZZHHR-RAMGSTBQSA-N. The full InChI is InChI=1S/C16H27N3O6/c1-2-3-5-10(15(22)23)8-11(16(24)25)18-14(21)12-6-4-7-19(12)13(20)9-17/h10-12H,2-9,17H2,1H3,(H,18,21)(H,22,23)(H,24,25)/t10?,11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid?
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid has a molecular weight of 357.41 g/mol, XLogP of -0.21, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid is sourced from PubChem (CID 67061894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).